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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C([NH3+])C(CC)C)C(=O)N |
| InChI: | InChI=1/C15H23N3O3/c1-3-9(2)13(16)15(21)18-12(14(17)20)8-10-4-6-11(19)7-5-10/h4-7,9,12-13,19H,3,8,16H2,1-2H3,(H2,17,20)(H,18,21)/p+1/t9-,12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=46.426 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.375 g/mol | logS: -2.42203 | SlogP: -0.43863 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.224717 | Sterimol/B1: 2.69077 | Sterimol/B2: 4.77723 | Sterimol/B3: 5.39547 | |||
| Sterimol/B4: 7.07446 | Sterimol/L: 11.902 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 518.774 | Positive charged surface: 359.438 | Negative charged surface: 159.336 | Volume: 297.875 | |||
| Hydrophobic surface: 270.232 | Hydrophilic surface: 248.542 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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